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gaarakingBMY

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[ÇóÖú] vasp±àÒë ÒÑÓÐ2È˲ÎÓë

ϵͳ£ºCentOS6.5
±àÒëÆ÷£ºifort2011.6.233
²¢Ðл·¾³£º openmpi1.4.4

    vasp°æ±¾ £ºvasp5.2.11
    fftw¿â£º3.3.4
    ÎÒµÄÎÊÌâÊÇ£º
    1. ÎÒÐèÒª°²×°mklÊýѧ¿âô£¿µ«ÊÇ ÎÒ²éÁËÏ mkl ÏÔʾÈ總ͼ£¬²»ÖªifortÊÇ·ñ×Ô´øÁËmklÊý¾Ý¿â£¿
    2.±àÒëvasPlibʱ ³öÏÂÈçÏÂÎÊÌâ ²»ÖªÊÇΪºÎ£¿
    ¸½ÉÏÎÒµÄ makefile£º
    .SUFFIXES: .inc .f .F
    #-----------------------------------------------------------------------
    # Makefile for Portland Group F90/HPF compiler
    # the makefile was tested only under Linux on Intel platforms
    # however it might work on other platforms as well
    #
    # this release of vasp.4.lib contains lapack v2.0
    # this can be compiled with pgf90 compiler if the option -O1 is used
    #
    # Mind: one user reported that he had to copy preclib.F diolib.F
    #  dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files
    #  there and link them directly  into vasp
    #  for no obvious reason these files could not be linked from the library
    #
    #-----------------------------------------------------------------------

    # C-preprocessor
    CPP     = gcc -E -P -C $*.F >$*.f
    FC=ifort

    CFLAGS = -O
    FFLAGS = -O0 -FI
    FREE   =  -FR

    DOBJ =  preclib.o timing_.o derrf_.o dclock_.o  diolib.o dlexlib.o drdatab.o


    #-----------------------------------------------------------------------
    # general rules
    #-----------------------------------------------------------------------

    libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o
            -rm libdmy.a
            ar vq libdmy.a $(DOBJ)

    # files which do not require autodouble
    lapack_min.o: lapack_min.f
            $(FC) $(FFLAGS) $(NOFREE) -c lapack_min.f
    lapack_double.o: lapack_double.f
            $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
    lapack_single.o: lapack_single.f
            $(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
    lapack_atlas.o: lapack_atlas.f
            $(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f
    linpack_double.o: linpack_double.f
            $(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f
    linpack_single.o: linpack_single.f
            $(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f

    .c.o:
            $(CC) $(CFLAGS) -c $*.c
    .F.o:
            $(CPP)
            $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
    .F.f:
            $(CPP)
    .f.o:
            $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

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    vasp±àÒë
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    vasp±àÒë-1
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liliangfang

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

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gaarakingBMY: ½ð±Ò+9, ¡ï¡ï¡ïºÜÓаïÖú 2014-09-01 14:41:59
ÒýÓûØÌû:
8Â¥: Originally posted by gaarakingBMY at 2014-09-01 00:30:37
ÄúºÃ ÇëÎÊÄãÓÐvaspØÍÊÆ¿â´«Ò»·Ý¸øÎÒºÃô£¿Ð»Ð»ÁË¡¢...

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9Â¥2014-09-01 07:45:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

yyyu200

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Õâ¸öÎļþת»»ÓÐÎÊÌâ
cp preclib.F preclib.f
make
2Â¥2014-08-04 10:11:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by yyyu200 at 2014-08-04 10:11:53
Õâ¸öÎļþת»»ÓÐÎÊÌâ
cp preclib.F preclib.f
make

Õâ¸ö ÎÒÖªµÀÊÇת»»ÓÐÎÊÌâ Ò²ÊÔ¹ý °Ñpreclib.F ¸´ÖƳÉpreclib.f È»ºó¼ÌÐø±àÒë ²»¹ýºóÃæ»¹ÊÇ»áÓÐеÄÎÞ·¨±àÒëµÄÎļþ¡£ÈçͼËùʾ¡£  »¹ÓÐ ¾ÍÊÇÇ°ÃæÄǸömkl ÎÊÌâÄܽâ´ðÏÂô£¿
vasp±àÒë-2
ͼƬ3.png

3Â¥2014-08-04 10:33:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yyyu200

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

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gaarakingBMY: ½ð±Ò+1, ¡ïÓаïÖú, ÄܸüÏêϸЩô¡£Ð»Ð»ÄúµÄ°ïÖú¡£ 2014-08-04 14:55:15
Ò»ÑùµÄ
cp diolib.F diolib.f
make

±àÒëvasp.5.lib²»ÐèÒªmkl
vasp.5.2 makefileÖÐÓÐÏêϸµÄ˵Ã÷
4Â¥2014-08-04 10:57:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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